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CAS No. : | 1416438-47-5 | MDL No. : | MFCD22370657 |
Formula : | C10H6BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LYLFBEXBABQCAW-UHFFFAOYSA-N |
M.W : | 252.06 | Pubchem ID : | 71742788 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.4 |
TPSA : | 50.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 2.41 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 0.93 |
Log Po/w (SILICOS-IT) : | 2.47 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.104 mg/ml ; 0.000413 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.197 mg/ml ; 0.000783 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.93 |
Solubility : | 0.0295 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36.9% | With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; | 226.1 Step 1: 5-bromo-N-phenylquinoline-3-carboxamide 5 -Bromoquinolin-3 -carboxylic acid (300 mg, 1.19 mmol) was dissolved in dimethylformamide. To the resulting solution, aniline (133.0 mg, 1.42 mmol), HATU (O-(7- azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluranium hexafluorophosphate) (633.6 mg, 1.67 mmol), and diisopropylethylamine (769.16 mg, 5.95 mmol) were added. The reaction mixture was stirred overnight at room temperature. After the completion of the reaction, water was added to the reaction mixture. The aqueous layer of the reaction mixture was extracted with dichloromethane. The extracted organic layer was dried and filtered over anhydrous magnesium sulfate. The filtered solution was concentrated and then purified with silica gel column chromatography (ethyl acetate/n-hexane= 1/1, v/v) to give a title compound (144.0 mg, 36.9 %). 1H-NMR (CDCI3, 400MHz) δ 9.40 (dd, 1H), 8.97 (d, 1H), 8.16 (d, 1H), 7.99 (s, 1H), 7.94 (d, 1H), 7.73-7.68 (m, 3H)m 7.44 (t, 2H), 7.23 (t, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 2: caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0); [2'-(diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl]diphenylphosphane / toluene / 100 °C |
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